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K4Pu3O8

Alexandria ALEX

Alex-ID: agm005705224 · Space group: R-3m (#166)

Basic Information

Formula
K4Pu3O8
Alex-ID
agm005705224
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
286.00
ų
Cell a
7.0941
Å
Cell b
7.0941
Å
Cell c
7.7355
Å
α angle
62.71
°
β angle
62.71
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Pu3O8
K
4.00 · 26.7%
Pu
3.00 · 20.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-2.7751
eV/atom
Corrected total energy
-128.6966
eV
Raw total energy
-123.0783
eV

Electronic Structure

Indirect band gap
0.0185
eV
Direct band gap
0.0405
eV
DOS at Fermi level
14.1959
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

K2PuO3 PuO2

Computed at

2023-06-29 18:28:10.117405

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005705224).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005705224
data_agm005705224
_cell_length_a     7.09409
_cell_length_b     7.09409
_cell_length_c     7.73548
_cell_angle_alpha  62.70681
_cell_angle_beta   62.70682
_cell_angle_gamma  60.00001
_cell_volume       286.00350
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.00000 0.00000 0.00000 1.00000
  K2 K 0.35281 0.35281 0.94158 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  K4 K 0.64719 0.64719 0.05842 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  O1 O 0.22284 0.22284 0.33149 1.00000
  O2 O 0.18017 0.74548 0.32887 1.00000
  O3 O 0.74548 0.74548 0.32887 1.00000
  O4 O 0.74548 0.18017 0.32887 1.00000
  O5 O 0.77716 0.77716 0.66851 1.00000
  O6 O 0.81983 0.25452 0.67113 1.00000
  O7 O 0.25452 0.25452 0.67113 1.00000
  O8 O 0.25452 0.81983 0.67113 1.00000
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